3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide

C16H16BrN5O2S — CID 17047486

IUPAC3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESNn1c(SCCC(=O)NCc2ccco2)nnc1-c1ccccc1Br
InChIInChI=1S/C16H16BrN5O2S/c17-13-6-2-1-5-12(13)15-20-21-16(22(15)18)25-9-7-14(23)19-10-11-4-3-8-24-11/h1-6,8H,7,9-10,18H2,(H,19,23)
InChIKeyLTFMWWAPFFNZQL-UHFFFAOYSA-N
MW422.31 g/mol
LogP2.81
Rot. Bonds7

About 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide

3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 17047486) has the molecular formula C16H16BrN5O2S and a molecular weight of 422.31 g/mol. Its IUPAC name is 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
PubChem CID17047486
Molecular FormulaC16H16BrN5O2S
Molecular Weight422.31 g/mol
Exact Mass421.02
IUPAC Name3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
SMILESNn1c(SCCC(=O)NCc2ccco2)nnc1-c1ccccc1Br
InChIInChI=1S/C16H16BrN5O2S/c17-13-6-2-1-5-12(13)15-20-21-16(22(15)18)25-9-7-14(23)19-10-11-4-3-8-24-11/h1-6,8H,7,9-10,18H2,(H,19,23)
InChIKeyLTFMWWAPFFNZQL-UHFFFAOYSA-N
XLogP2.81
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17047526
N-(furan-2-ylmethyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 110408830
3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 29173243
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2418297
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 40930755
3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 38864935
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7358950
N-(furan-2-ylmethyl)-3-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11719024
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 7170264
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 33327168
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 40930902
N-(furan-2-ylmethyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047759

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide (CID 17047486) is 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide is Nn1c(SCCC(=O)NCc2ccco2)nnc1-c1ccccc1Br.
What is the InChIKey of 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is LTFMWWAPFFNZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2S/c17-13-6-2-1-5-12(13)15-20-21-16(22(15)18)25-9-7-14(23)19-10-11-4-3-8-24-11/h1-6,8H,7,9-10,18H2,(H,19,23).
What are the key properties of 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide?
3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 422.31 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 17047486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).